methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

C22H26O12 — CID 154044250

IUPACmethyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OCCCO[C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)cc2c1
InChIInChI=1S/C22H26O12/c1-31-22(30)11-5-10-7-14(20(28)21(29)17(10)19(27)12(24)6-11)32-3-2-4-33-16-8-13(25)18(26)15(9-23)34-16/h5-7,13,15-16,18,23,25-26,28-29H,2-4,8-9H2,1H3,(H,24,27)/t13-,15-,16-,18+/m1/s1
InChIKeyPBFNDBLTUPRFMO-IIVZCXTMSA-N
MW482.44 g/mol
LogP-0.28
Rot. Bonds8

About methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate

methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (PubChem CID 154044250) has the molecular formula C22H26O12 and a molecular weight of 482.44 g/mol. Its IUPAC name is methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
PubChem CID154044250
Molecular FormulaC22H26O12
Molecular Weight482.44 g/mol
Exact Mass482.14
IUPAC Namemethyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
SMILESCOC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OCCCO[C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)cc2c1
InChIInChI=1S/C22H26O12/c1-31-22(30)11-5-10-7-14(20(28)21(29)17(10)19(27)12(24)6-11)32-3-2-4-33-16-8-13(25)18(26)15(9-23)34-16/h5-7,13,15-16,18,23,25-26,28-29H,2-4,8-9H2,1H3,(H,24,27)/t13-,15-,16-,18+/m1/s1
InChIKeyPBFNDBLTUPRFMO-IIVZCXTMSA-N
XLogP-0.28
TPSA192.44 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.44
LogP ≤ 5-0.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate with MolForge

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Related Compounds

methyl 2-[3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
CID 159598883
methyl 2-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate
CID 143917022
6-(3,4,6-trihydroxy-8-methoxycarbonyl-5-oxobenzo[7]annulen-2-yl)oxyhexanoic acid
CID 152775823
methyl 3,4,5-trihydroxy-2-[(2S,4S,6S)-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-oxobenzo[7]annulene-8-carboxylate
CID 143917045
6-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexan-2-one
CID 178052000
5-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 172627567
(2R,3S,4R,6S)-2-(hydroxymethyl)-6-undecoxyoxane-3,4-diol
CID 102481563
ethane;2-(hydroxymethyl)-6-pentoxyoxane-3,4-diol
CID 145127293
2-(hydroxymethyl)-6-propoxyoxane-3,4-diol
CID 154980808
ethane;6-heptoxy-2-(hydroxymethyl)oxane-3,4-diol
CID 144627259
6-(6-aminohexoxy)-2-(hydroxymethyl)oxane-3,4-diol
CID 123961966
methanol;methyl 4-[(2S,4R,5S)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-nitrobenzoate
CID 158777690

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The IUPAC name of methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate (CID 154044250) is methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate.
What is the SMILES notation for methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The canonical SMILES for methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate is COC(=O)c1cc(O)c(=O)c2c(O)c(O)c(OCCCO[C@H]3C[C@@H](O)[C@H](O)[C@@H](CO)O3)cc2c1.
What is the InChIKey of methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
The InChIKey is PBFNDBLTUPRFMO-IIVZCXTMSA-N. The full InChI is InChI=1S/C22H26O12/c1-31-22(30)11-5-10-7-14(20(28)21(29)17(10)19(27)12(24)6-11)32-3-2-4-33-16-8-13(25)18(26)15(9-23)34-16/h5-7,13,15-16,18,23,25-26,28-29H,2-4,8-9H2,1H3,(H,24,27)/t13-,15-,16-,18+/m1/s1.
What are the key properties of methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate?
methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate has a molecular weight of 482.44 g/mol, XLogP of -0.28, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropoxy]-3,4,6-trihydroxy-5-oxobenzo[7]annulene-8-carboxylate is sourced from PubChem (CID 154044250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).